Showing NP-Card for Lambertianin D (NP0047009)
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-03-17 20:33:06 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2022-03-17 20:33:07 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0047009 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Lambertianin D | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0047009 (Lambertianin D)
Mrv0541 02241223352D
268299 0 0 0 0 999 V2000
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M END
3D SDF for NP0047009 (Lambertianin D)
Mrv0541 02241223352D
268299 0 0 0 0 999 V2000
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8.0265 2.2328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7409 2.6453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7409 3.4702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4554 4.7077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1698 5.1202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4554 3.8828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.8843 4.7077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8843 3.8828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1698 3.4702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1698 2.6453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8843 2.2328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5988 2.6453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5988 3.4702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3185 3.0033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7161 2.4523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5975 3.8828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5975 2.2328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.5988 1.8203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.3132 2.2328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1698 1.8203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9563 4.2671 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.0277 2.6453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7421 2.2328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0277 3.4702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.7421 1.4078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4565 0.9953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1710 1.4078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1710 2.2328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4565 2.6453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8854 2.6453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.8854 0.9953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.4565 0.1703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3833 1.0235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1698 0.2266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2084 1.0235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.8123 1.0235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6091 0.8099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.7651 0.1719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5864 -0.3568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8000 -1.1536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5969 -1.3672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1802 -0.7838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9667 0.0131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7651 -0.6530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4796 -1.0655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1941 -0.6530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1941 0.1719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4796 0.5844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3937 -1.5807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.8104 -2.1641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2166 -1.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.4796 -1.8905 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.9085 -1.0655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.9085 0.5844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8130 1.4359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
6 1 1 0 0 0 0
6 7 1 0 0 0 0
1 8 1 0 0 0 0
2 9 1 0 0 0 0
3 10 1 0 0 0 0
10 11 2 0 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
15 10 1 0 0 0 0
4 16 1 0 0 0 0
16 17 1 0 0 0 0
16 18 2 0 0 0 0
17 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 20 1 0 0 0 0
15 26 1 0 0 0 0
26 27 2 0 0 0 0
11 28 1 0 0 0 0
12 29 1 0 0 0 0
13 30 1 0 0 0 0
23 31 1 0 0 0 0
24 32 1 0 0 0 0
22 33 1 0 0 0 0
21 34 1 0 0 0 0
34 26 1 0 0 0 0
32 35 1 0 0 0 0
35 36 1 0 0 0 0
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36 38 2 0 0 0 0
38 39 1 0 0 0 0
39 40 2 0 0 0 0
40 41 1 0 0 0 0
41 42 2 0 0 0 0
42 36 1 0 0 0 0
41 43 1 0 0 0 0
40 44 1 0 0 0 0
39 45 1 0 0 0 0
33 46 1 0 0 0 0
46 47 1 0 0 0 0
46 48 2 0 0 0 0
31 49 1 0 0 0 0
49 50 2 0 0 0 0
49 51 1 0 0 0 0
47 52 1 0 0 0 0
52 53 2 0 0 0 0
53 54 1 0 0 0 0
54 55 2 0 0 0 0
55 56 1 0 0 0 0
56 47 2 0 0 0 0
51 57 1 0 0 0 0
57 58 2 0 0 0 0
58 59 1 0 0 0 0
59 60 2 0 0 0 0
60 61 1 0 0 0 0
61 51 2 0 0 0 0
56 57 1 0 0 0 0
55 62 1 0 0 0 0
54 63 1 0 0 0 0
53 64 1 0 0 0 0
58 65 1 0 0 0 0
59 66 1 0 0 0 0
60 67 1 0 0 0 0
68 69 2 0 0 0 0
69 70 1 0 0 0 0
70 71 2 0 0 0 0
71 72 1 0 0 0 0
72 73 2 0 0 0 0
73 68 1 0 0 0 0
73 74 1 0 0 0 0
68 75 1 0 0 0 0
69 76 1 0 0 0 0
70 77 1 0 0 0 0
77 78 2 0 0 0 0
78 79 1 0 0 0 0
79 80 2 0 0 0 0
80 81 1 0 0 0 0
81 82 2 0 0 0 0
82 77 1 0 0 0 0
71 83 1 0 0 0 0
83 84 1 0 0 0 0
83 85 2 0 0 0 0
84 86 1 0 0 0 0
86 87 1 0 0 0 0
87 88 1 0 0 0 0
88 89 1 0 0 0 0
89 90 1 0 0 0 0
90 91 1 0 0 0 0
91 92 1 0 0 0 0
92 87 1 0 0 0 0
82 93 1 0 0 0 0
93 94 2 0 0 0 0
78 95 1 0 0 0 0
79 96 1 0 0 0 0
90 97 1 0 0 0 0
91 98 1 0 0 0 0
89 99 1 0 0 0 0
88100 1 0 0 0 0
100 93 1 0 0 0 0
98101 1 0 0 0 0
101102 1 0 0 0 0
101103 2 0 0 0 0
102104 2 0 0 0 0
104105 1 0 0 0 0
105106 2 0 0 0 0
106107 1 0 0 0 0
107108 2 0 0 0 0
108102 1 0 0 0 0
107109 1 0 0 0 0
106110 1 0 0 0 0
105111 1 0 0 0 0
99112 1 0 0 0 0
112113 1 0 0 0 0
112114 2 0 0 0 0
97115 1 0 0 0 0
115116 2 0 0 0 0
115117 1 0 0 0 0
113118 1 0 0 0 0
118119 2 0 0 0 0
119120 1 0 0 0 0
120121 2 0 0 0 0
121122 1 0 0 0 0
122113 2 0 0 0 0
117123 1 0 0 0 0
123124 2 0 0 0 0
124125 1 0 0 0 0
125126 2 0 0 0 0
126127 1 0 0 0 0
127117 2 0 0 0 0
121128 1 0 0 0 0
120129 1 0 0 0 0
119130 1 0 0 0 0
124131 1 0 0 0 0
125132 1 0 0 0 0
126133 1 0 0 0 0
80134 1 0 0 0 0
43 81 1 0 0 0 0
135136 2 0 0 0 0
136137 1 0 0 0 0
137138 2 0 0 0 0
138139 1 0 0 0 0
139140 2 0 0 0 0
140135 1 0 0 0 0
140141 1 0 0 0 0
135142 1 0 0 0 0
136143 1 0 0 0 0
137144 1 0 0 0 0
144145 2 0 0 0 0
145146 1 0 0 0 0
146147 2 0 0 0 0
147148 1 0 0 0 0
148149 2 0 0 0 0
149144 1 0 0 0 0
138150 1 0 0 0 0
150151 1 0 0 0 0
150152 2 0 0 0 0
151153 1 0 0 0 0
153154 1 0 0 0 0
154155 1 0 0 0 0
155156 1 0 0 0 0
156157 1 0 0 0 0
157158 1 0 0 0 0
158159 1 0 0 0 0
159154 1 0 0 0 0
149160 1 0 0 0 0
160161 2 0 0 0 0
145162 1 0 0 0 0
146163 1 0 0 0 0
157164 1 0 0 0 0
158165 1 0 0 0 0
156166 1 0 0 0 0
155167 1 0 0 0 0
167160 1 0 0 0 0
165168 1 0 0 0 0
168169 1 0 0 0 0
168170 2 0 0 0 0
169171 2 0 0 0 0
171172 1 0 0 0 0
172173 2 0 0 0 0
173174 1 0 0 0 0
174175 2 0 0 0 0
175169 1 0 0 0 0
174176 1 0 0 0 0
173177 1 0 0 0 0
172178 1 0 0 0 0
166179 1 0 0 0 0
179180 1 0 0 0 0
179181 2 0 0 0 0
164182 1 0 0 0 0
182183 2 0 0 0 0
182184 1 0 0 0 0
180185 1 0 0 0 0
185186 2 0 0 0 0
186187 1 0 0 0 0
187188 2 0 0 0 0
188189 1 0 0 0 0
189180 2 0 0 0 0
184190 1 0 0 0 0
190191 2 0 0 0 0
191192 1 0 0 0 0
192193 2 0 0 0 0
193194 1 0 0 0 0
194184 2 0 0 0 0
188195 1 0 0 0 0
187196 1 0 0 0 0
186197 1 0 0 0 0
191198 1 0 0 0 0
192199 1 0 0 0 0
193200 1 0 0 0 0
147201 1 0 0 0 0
122123 1 0 0 0 0
148109 1 0 0 0 0
189190 1 0 0 0 0
202203 2 0 0 0 0
203204 1 0 0 0 0
204205 2 0 0 0 0
205206 1 0 0 0 0
206207 2 0 0 0 0
207202 1 0 0 0 0
207208 1 0 0 0 0
202209 1 0 0 0 0
203210 1 0 0 0 0
204211 1 0 0 0 0
211212 2 0 0 0 0
212213 1 0 0 0 0
213214 2 0 0 0 0
214215 1 0 0 0 0
215216 2 0 0 0 0
216211 1 0 0 0 0
205217 1 0 0 0 0
217218 1 0 0 0 0
217219 2 0 0 0 0
218220 1 0 0 0 0
220221 1 0 0 0 0
221222 1 0 0 0 0
222223 1 0 0 0 0
223224 1 0 0 0 0
224225 1 0 0 0 0
225226 1 0 0 0 0
226221 1 0 0 0 0
216227 1 0 0 0 0
227228 2 0 0 0 0
212229 1 0 0 0 0
213230 1 0 0 0 0
224231 1 0 0 0 0
225232 1 0 0 0 0
223233 1 0 0 0 0
222234 1 0 0 0 0
234227 1 0 0 0 0
232235 1 0 0 0 0
235236 1 0 0 0 0
235237 2 0 0 0 0
236238 2 0 0 0 0
238239 1 0 0 0 0
239240 2 0 0 0 0
240241 1 0 0 0 0
241242 2 0 0 0 0
242236 1 0 0 0 0
241243 1 0 0 0 0
240244 1 0 0 0 0
239245 1 0 0 0 0
233246 1 0 0 0 0
246247 1 0 0 0 0
246248 2 0 0 0 0
231249 1 0 0 0 0
249250 2 0 0 0 0
249251 1 0 0 0 0
247252 1 0 0 0 0
252253 2 0 0 0 0
253254 1 0 0 0 0
254255 2 0 0 0 0
255256 1 0 0 0 0
256247 2 0 0 0 0
251257 1 0 0 0 0
257258 2 0 0 0 0
258259 1 0 0 0 0
259260 2 0 0 0 0
260261 1 0 0 0 0
261251 2 0 0 0 0
255262 1 0 0 0 0
254263 1 0 0 0 0
253264 1 0 0 0 0
258265 1 0 0 0 0
259266 1 0 0 0 0
260267 1 0 0 0 0
214268 1 0 0 0 0
256257 1 0 0 0 0
215176 1 0 0 0 0
M END
> <DATABASE_ID>
NP0047009
> <DATABASE_NAME>
NP-MRD
> <SMILES>
OC1=CC(=CC(O)=C1O)C(=O)OC1OC2COC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(O)C(O)=C(O)C(OC4=CC(=CC(O)=C4O)C(=O)OC4OC5COC(=O)C6=C(C(O)=C(O)C(O)=C6)C6=C(O)C(O)=C(O)C(OC7=CC(=CC(O)=C7O)C(=O)OC7OC8COC(=O)C9=C(C(O)=C(O)C(O)=C9)C9=C(O)C(O)=C(O)C(OC%10=CC(=CC(O)=C%10O)C(=O)OC%10OC%11COC(=O)C%12=C(C(O)=C(O)C(O)=C%12)C%12=C(O)C(O)=C(O)C=C%12C(=O)OC%11C%11OC(=O)C%12=C(C(O)=C(O)C(O)=C%12)C%12=C(O)C(O)=C(O)C=C%12C(=O)OC%10%11)=C9C(=O)OC8C8OC(=O)C9=C(C(O)=C(O)C(O)=C9)C9=C(O)C(O)=C(O)C=C9C(=O)OC78)=C6C(=O)OC5C5OC(=O)C6=C(C(O)=C(O)C(O)=C6)C6=C(O)C(O)=C(O)C=C6C(=O)OC45)=C3C(=O)OC2C2OC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(O)C(O)=C(O)C=C3C(=O)OC12
> <INCHI_IDENTIFIER>
InChI=1S/C164H106O104/c165-43-1-26(2-44(166)87(43)183)141(222)265-161-138-134(258-151(232)36-15-54(176)94(190)107(203)71(36)75-40(155(236)262-138)19-58(180)98(194)111(75)207)127-65(250-161)23-243-146(227)31-10-49(171)101(197)114(210)78(31)81-84(158(239)254-127)130(123(219)120(216)117(81)213)247-62-7-28(4-46(168)89(62)185)143(224)267-163-140-136(260-153(234)38-17-56(178)96(192)109(205)73(38)77-42(157(238)264-140)21-60(182)100(196)113(77)209)129-67(252-163)25-245-148(229)33-12-51(173)103(199)116(212)80(33)83-86(160(241)256-129)132(125(221)122(218)119(83)215)248-63-8-29(5-47(169)90(63)186)144(225)268-164-139-135(259-152(233)37-16-55(177)95(191)108(204)72(37)76-41(156(237)263-139)20-59(181)99(195)112(76)208)128-66(251-164)24-244-147(228)32-11-50(172)102(198)115(211)79(32)82-85(159(240)255-128)131(124(220)121(217)118(82)214)246-61-6-27(3-45(167)88(61)184)142(223)266-162-137-133(257-150(231)35-14-53(175)93(189)106(202)70(35)74-39(154(235)261-137)18-57(179)97(193)110(74)206)126-64(249-162)22-242-145(226)30-9-48(170)91(187)104(200)68(30)69-34(149(230)253-126)13-52(174)92(188)105(69)201/h1-21,64-67,126-129,133-140,161-221H,22-25H2
> <INCHI_KEY>
WZQCGDLPTFKQNG-UHFFFAOYSA-N
> <FORMULA>
C164H106O104
> <MOLECULAR_WEIGHT>
3740.534
> <EXACT_MASS>
3738.30057408
> <JCHEM_ACCEPTOR_COUNT>
81
> <JCHEM_AVERAGE_POLARIZABILITY>
324.3792362258245
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
57
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
36-[5-({[36-(5-{[(36-{5-[({7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0²,¹⁹.0⁵,¹⁰.0¹¹,¹⁶.0²⁶,³¹.0³²,³⁷]nonatriaconta-5(10),6,8,11,13,15,26(31),27,29,32,34,36-dodecaen-20-yl}oxy)carbonyl]-2,3-dihydroxyphenoxy}-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0²,¹⁹.0⁵,¹⁰.0¹¹,¹⁶.0²⁶,³¹.0³²,³⁷]nonatriaconta-5(10),6,8,11,13,15,26(31),27,29,32,34,36-dodecaen-20-yl)oxy]carbonyl}-2,3-dihydroxyphenoxy)-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0²,¹⁹.0⁵,¹⁰.0¹¹,¹⁶.0²⁶,³¹.0³²,³⁷]nonatriaconta-5(10),6,8,11,13,15,26(31),27,29,32,34,36-dodecaen-20-yl]oxy}carbonyl)-2,3-dihydroxyphenoxy]-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0²,¹⁹.0⁵,¹⁰.0¹¹,¹⁶.0²⁶,³¹.0³²,³⁷]nonatriaconta-5(10),6,8,11,13,15,26(31),27,29,32,34,36-dodecaen-20-yl 3,4,5-trihydroxybenzoate
> <JCHEM_LOGP>
13.645577235333333
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
32
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3
> <JCHEM_PKA>
6.154607215607204
> <JCHEM_PKA_STRONGEST_ACIDIC>
5.604532891622751
> <JCHEM_PKA_STRONGEST_BASIC>
-6.413861922756078
> <JCHEM_POLAR_SURFACE_AREA>
1743.720000000001
> <JCHEM_REFRACTIVITY>
846.218900000002
> <JCHEM_ROTATABLE_BOND_COUNT>
18
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
36-[5-({[36-(5-{[(36-{5-[({7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0²,¹⁹.0⁵,¹⁰.0¹¹,¹⁶.0²⁶,³¹.0³²,³⁷]nonatriaconta-5(10),6,8,11,13,15,26(31),27,29,32,34,36-dodecaen-20-yl}oxy)carbonyl]-2,3-dihydroxyphenoxy}-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0²,¹⁹.0⁵,¹⁰.0¹¹,¹⁶.0²⁶,³¹.0³²,³⁷]nonatriaconta-5(10),6,8,11,13,15,26(31),27,29,32,34,36-dodecaen-20-yl)oxy]carbonyl}-2,3-dihydroxyphenoxy)-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0²,¹⁹.0⁵,¹⁰.0¹¹,¹⁶.0²⁶,³¹.0³²,³⁷]nonatriaconta-5(10),6,8,11,13,15,26(31),27,29,32,34,36-dodecaen-20-yl]oxy}carbonyl)-2,3-dihydroxyphenoxy]-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0²,¹⁹.0⁵,¹⁰.0¹¹,¹⁶.0²⁶,³¹.0³²,³⁷]nonatriaconta-5(10),6,8,11,13,15,26(31),27,29,32,34,36-dodecaen-20-yl 3,4,5-trihydroxybenzoate
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0047009 (Lambertianin D)HEADER PROTEIN 24-FEB-12 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 24-FEB-12 0 HETATM 1 C UNK 0 -28.319 1.730 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 -28.319 0.190 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -26.985 -0.580 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 -25.652 0.190 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 -25.652 1.730 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 -26.985 2.499 0.000 0.00 0.00 C+0 HETATM 7 O UNK 0 -26.985 4.040 0.000 0.00 0.00 O+0 HETATM 8 O UNK 0 -29.653 2.499 0.000 0.00 0.00 O+0 HETATM 9 O UNK 0 -29.653 -0.580 0.000 0.00 0.00 O+0 HETATM 10 C UNK 0 -26.985 -2.120 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 -28.319 -2.890 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 -28.319 -4.430 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 -26.985 -5.200 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 -25.652 -4.430 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 -25.652 -2.890 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 -24.318 -0.580 0.000 0.00 0.00 C+0 HETATM 17 O UNK 0 -22.985 0.190 0.000 0.00 0.00 O+0 HETATM 18 O UNK 0 -24.318 -2.120 0.000 0.00 0.00 O+0 HETATM 19 C UNK 0 -21.651 -0.580 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 -21.651 -2.120 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 -22.985 -2.890 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 -22.985 -4.430 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 -21.651 -5.200 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 -20.317 -4.430 0.000 0.00 0.00 C+0 HETATM 25 O UNK 0 -20.317 -2.890 0.000 0.00 0.00 O+0 HETATM 26 C UNK 0 -24.574 -3.762 0.000 0.00 0.00 C+0 HETATM 27 O UNK 0 -23.832 -4.790 0.000 0.00 0.00 O+0 HETATM 28 O UNK 0 -29.653 -2.120 0.000 0.00 0.00 O+0 HETATM 29 O UNK 0 -29.653 -5.200 0.000 0.00 0.00 O+0 HETATM 30 O UNK 0 -26.985 -6.740 0.000 0.00 0.00 O+0 HETATM 31 O UNK 0 -20.317 -5.970 0.000 0.00 0.00 O+0 HETATM 32 O UNK 0 -18.984 -5.200 0.000 0.00 0.00 O+0 HETATM 33 O UNK 0 -22.985 -5.970 0.000 0.00 0.00 O+0 HETATM 34 O UNK 0 -23.383 -1.403 0.000 0.00 0.00 O+0 HETATM 35 C UNK 0 -17.650 -4.430 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 -16.316 -5.200 0.000 0.00 0.00 C+0 HETATM 37 O UNK 0 -17.650 -2.890 0.000 0.00 0.00 O+0 HETATM 38 C UNK 0 -16.316 -6.740 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 -14.983 -7.510 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 -13.649 -6.740 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 -13.649 -5.200 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 -14.983 -4.430 0.000 0.00 0.00 C+0 HETATM 43 O UNK 0 -12.315 -4.430 0.000 0.00 0.00 O+0 HETATM 44 O UNK 0 -12.315 -7.510 0.000 0.00 0.00 O+0 HETATM 45 O UNK 0 -14.983 -9.050 0.000 0.00 0.00 O+0 HETATM 46 C UNK 0 -22.586 -7.458 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 -22.985 -8.945 0.000 0.00 0.00 C+0 HETATM 48 O UNK 0 -21.046 -7.458 0.000 0.00 0.00 O+0 HETATM 49 C UNK 0 -19.919 -7.458 0.000 0.00 0.00 C+0 HETATM 50 O UNK 0 -18.431 -7.856 0.000 0.00 0.00 O+0 HETATM 51 C UNK 0 -20.007 -9.047 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 -24.073 -10.034 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 -23.675 -11.522 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 -22.188 -11.920 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 -21.099 -10.831 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 -21.497 -9.344 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 -20.007 -10.587 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 -18.673 -11.357 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 -17.339 -10.587 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 -17.339 -9.047 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 -18.673 -8.277 0.000 0.00 0.00 C+0 HETATM 62 O UNK 0 -20.700 -12.319 0.000 0.00 0.00 O+0 HETATM 63 O UNK 0 -21.789 -13.408 0.000 0.00 0.00 O+0 HETATM 64 O UNK 0 -24.764 -12.610 0.000 0.00 0.00 O+0 HETATM 65 O UNK 0 -18.673 -12.897 0.000 0.00 0.00 O+0 HETATM 66 O UNK 0 -16.006 -11.357 0.000 0.00 0.00 O+0 HETATM 67 O UNK 0 -16.006 -8.277 0.000 0.00 0.00 O+0 HETATM 68 C UNK 0 -14.344 3.809 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 -14.344 2.269 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 -13.010 1.499 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 -11.677 2.269 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 -11.677 3.809 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 -13.010 4.578 0.000 0.00 0.00 C+0 HETATM 74 O UNK 0 -13.010 6.119 0.000 0.00 0.00 O+0 HETATM 75 O UNK 0 -15.678 4.578 0.000 0.00 0.00 O+0 HETATM 76 O UNK 0 -15.678 1.499 0.000 0.00 0.00 O+0 HETATM 77 C UNK 0 -13.010 -0.041 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 -14.344 -0.811 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 -14.344 -2.351 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 -13.010 -3.121 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 -11.677 -2.351 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 -11.677 -0.811 0.000 0.00 0.00 C+0 HETATM 83 C UNK 0 -10.343 1.499 0.000 0.00 0.00 C+0 HETATM 84 O UNK 0 -9.009 2.269 0.000 0.00 0.00 O+0 HETATM 85 O UNK 0 -10.343 -0.041 0.000 0.00 0.00 O+0 HETATM 86 C UNK 0 -7.676 1.499 0.000 0.00 0.00 C+0 HETATM 87 C UNK 0 -7.676 -0.041 0.000 0.00 0.00 C+0 HETATM 88 C UNK 0 -9.009 -0.811 0.000 0.00 0.00 C+0 HETATM 89 C UNK 0 -9.009 -2.351 0.000 0.00 0.00 C+0 HETATM 90 C UNK 0 -7.676 -3.121 0.000 0.00 0.00 C+0 HETATM 91 C UNK 0 -6.342 -2.351 0.000 0.00 0.00 C+0 HETATM 92 O UNK 0 -6.342 -0.811 0.000 0.00 0.00 O+0 HETATM 93 C UNK 0 -10.599 -1.683 0.000 0.00 0.00 C+0 HETATM 94 O UNK 0 -9.856 -2.712 0.000 0.00 0.00 O+0 HETATM 95 O UNK 0 -15.678 -0.041 0.000 0.00 0.00 O+0 HETATM 96 O UNK 0 -15.678 -3.121 0.000 0.00 0.00 O+0 HETATM 97 O UNK 0 -6.342 -3.891 0.000 0.00 0.00 O+0 HETATM 98 O UNK 0 -5.008 -3.121 0.000 0.00 0.00 O+0 HETATM 99 O UNK 0 -9.009 -3.891 0.000 0.00 0.00 O+0 HETATM 100 O UNK 0 -9.408 0.676 0.000 0.00 0.00 O+0 HETATM 101 C UNK 0 -3.675 -2.351 0.000 0.00 0.00 C+0 HETATM 102 C UNK 0 -2.341 -3.121 0.000 0.00 0.00 C+0 HETATM 103 O UNK 0 -3.675 -0.811 0.000 0.00 0.00 O+0 HETATM 104 C UNK 0 -2.341 -4.661 0.000 0.00 0.00 C+0 HETATM 105 C UNK 0 -1.007 -5.431 0.000 0.00 0.00 C+0 HETATM 106 C UNK 0 0.326 -4.661 0.000 0.00 0.00 C+0 HETATM 107 C UNK 0 0.326 -3.121 0.000 0.00 0.00 C+0 HETATM 108 C UNK 0 -1.007 -2.351 0.000 0.00 0.00 C+0 HETATM 109 O UNK 0 1.660 -2.351 0.000 0.00 0.00 O+0 HETATM 110 O UNK 0 1.660 -5.431 0.000 0.00 0.00 O+0 HETATM 111 O UNK 0 -1.007 -6.971 0.000 0.00 0.00 O+0 HETATM 112 C UNK 0 -8.611 -5.379 0.000 0.00 0.00 C+0 HETATM 113 C UNK 0 -9.009 -6.866 0.000 0.00 0.00 C+0 HETATM 114 O UNK 0 -7.071 -5.379 0.000 0.00 0.00 O+0 HETATM 115 C UNK 0 -5.944 -5.379 0.000 0.00 0.00 C+0 HETATM 116 O UNK 0 -4.456 -5.777 0.000 0.00 0.00 O+0 HETATM 117 C UNK 0 -6.032 -6.968 0.000 0.00 0.00 C+0 HETATM 118 C UNK 0 -10.098 -7.955 0.000 0.00 0.00 C+0 HETATM 119 C UNK 0 -9.700 -9.443 0.000 0.00 0.00 C+0 HETATM 120 C UNK 0 -8.212 -9.841 0.000 0.00 0.00 C+0 HETATM 121 C UNK 0 -7.123 -8.752 0.000 0.00 0.00 C+0 HETATM 122 C UNK 0 -7.522 -7.265 0.000 0.00 0.00 C+0 HETATM 123 C UNK 0 -6.032 -8.508 0.000 0.00 0.00 C+0 HETATM 124 C UNK 0 -4.698 -9.278 0.000 0.00 0.00 C+0 HETATM 125 C UNK 0 -3.364 -8.508 0.000 0.00 0.00 C+0 HETATM 126 C UNK 0 -3.364 -6.968 0.000 0.00 0.00 C+0 HETATM 127 C UNK 0 -4.698 -6.198 0.000 0.00 0.00 C+0 HETATM 128 O UNK 0 -6.725 -10.240 0.000 0.00 0.00 O+0 HETATM 129 O UNK 0 -7.814 -11.329 0.000 0.00 0.00 O+0 HETATM 130 O UNK 0 -10.789 -10.532 0.000 0.00 0.00 O+0 HETATM 131 O UNK 0 -4.698 -10.818 0.000 0.00 0.00 O+0 HETATM 132 O UNK 0 -2.031 -9.278 0.000 0.00 0.00 O+0 HETATM 133 O UNK 0 -2.031 -6.198 0.000 0.00 0.00 O+0 HETATM 134 O UNK 0 -13.409 -4.609 0.000 0.00 0.00 O+0 HETATM 135 C UNK 0 -0.998 6.786 0.000 0.00 0.00 C+0 HETATM 136 C UNK 0 -0.998 5.246 0.000 0.00 0.00 C+0 HETATM 137 C UNK 0 0.336 4.476 0.000 0.00 0.00 C+0 HETATM 138 C UNK 0 1.670 5.246 0.000 0.00 0.00 C+0 HETATM 139 C UNK 0 1.670 6.786 0.000 0.00 0.00 C+0 HETATM 140 C UNK 0 0.336 7.556 0.000 0.00 0.00 C+0 HETATM 141 O UNK 0 0.336 9.096 0.000 0.00 0.00 O+0 HETATM 142 O UNK 0 -2.331 7.556 0.000 0.00 0.00 O+0 HETATM 143 O UNK 0 -2.331 4.476 0.000 0.00 0.00 O+0 HETATM 144 C UNK 0 0.336 2.936 0.000 0.00 0.00 C+0 HETATM 145 C UNK 0 -0.998 2.166 0.000 0.00 0.00 C+0 HETATM 146 C UNK 0 -0.998 0.626 0.000 0.00 0.00 C+0 HETATM 147 C UNK 0 0.336 -0.144 0.000 0.00 0.00 C+0 HETATM 148 C UNK 0 1.670 0.626 0.000 0.00 0.00 C+0 HETATM 149 C UNK 0 1.670 2.166 0.000 0.00 0.00 C+0 HETATM 150 C UNK 0 3.003 4.476 0.000 0.00 0.00 C+0 HETATM 151 O UNK 0 4.337 5.246 0.000 0.00 0.00 O+0 HETATM 152 O UNK 0 3.003 2.936 0.000 0.00 0.00 O+0 HETATM 153 C UNK 0 5.671 4.476 0.000 0.00 0.00 C+0 HETATM 154 C UNK 0 5.671 2.936 0.000 0.00 0.00 C+0 HETATM 155 C UNK 0 4.337 2.166 0.000 0.00 0.00 C+0 HETATM 156 C UNK 0 4.337 0.626 0.000 0.00 0.00 C+0 HETATM 157 C UNK 0 5.671 -0.144 0.000 0.00 0.00 C+0 HETATM 158 C UNK 0 7.004 0.626 0.000 0.00 0.00 C+0 HETATM 159 O UNK 0 7.004 2.166 0.000 0.00 0.00 O+0 HETATM 160 C UNK 0 2.748 1.294 0.000 0.00 0.00 C+0 HETATM 161 O UNK 0 3.490 0.266 0.000 0.00 0.00 O+0 HETATM 162 O UNK 0 -2.331 2.936 0.000 0.00 0.00 O+0 HETATM 163 O UNK 0 -2.331 -0.144 0.000 0.00 0.00 O+0 HETATM 164 O UNK 0 7.004 -0.914 0.000 0.00 0.00 O+0 HETATM 165 O UNK 0 8.338 -0.144 0.000 0.00 0.00 O+0 HETATM 166 O UNK 0 4.337 -0.914 0.000 0.00 0.00 O+0 HETATM 167 O UNK 0 3.938 3.653 0.000 0.00 0.00 O+0 HETATM 168 C UNK 0 9.671 0.626 0.000 0.00 0.00 C+0 HETATM 169 C UNK 0 11.005 -0.144 0.000 0.00 0.00 C+0 HETATM 170 O UNK 0 9.671 2.166 0.000 0.00 0.00 O+0 HETATM 171 C UNK 0 11.005 -1.684 0.000 0.00 0.00 C+0 HETATM 172 C UNK 0 12.339 -2.454 0.000 0.00 0.00 C+0 HETATM 173 C UNK 0 13.672 -1.684 0.000 0.00 0.00 C+0 HETATM 174 C UNK 0 13.672 -0.144 0.000 0.00 0.00 C+0 HETATM 175 C UNK 0 12.339 0.626 0.000 0.00 0.00 C+0 HETATM 176 O UNK 0 15.006 0.626 0.000 0.00 0.00 O+0 HETATM 177 O UNK 0 15.006 -2.454 0.000 0.00 0.00 O+0 HETATM 178 O UNK 0 12.339 -3.994 0.000 0.00 0.00 O+0 HETATM 179 C UNK 0 4.736 -2.401 0.000 0.00 0.00 C+0 HETATM 180 C UNK 0 4.337 -3.889 0.000 0.00 0.00 C+0 HETATM 181 O UNK 0 6.275 -2.401 0.000 0.00 0.00 O+0 HETATM 182 C UNK 0 7.403 -2.401 0.000 0.00 0.00 C+0 HETATM 183 O UNK 0 8.890 -2.800 0.000 0.00 0.00 O+0 HETATM 184 C UNK 0 7.315 -3.991 0.000 0.00 0.00 C+0 HETATM 185 C UNK 0 3.248 -4.978 0.000 0.00 0.00 C+0 HETATM 186 C UNK 0 3.647 -6.465 0.000 0.00 0.00 C+0 HETATM 187 C UNK 0 5.134 -6.864 0.000 0.00 0.00 C+0 HETATM 188 C UNK 0 6.223 -5.775 0.000 0.00 0.00 C+0 HETATM 189 C UNK 0 5.824 -4.288 0.000 0.00 0.00 C+0 HETATM 190 C UNK 0 7.315 -5.531 0.000 0.00 0.00 C+0 HETATM 191 C UNK 0 8.649 -6.301 0.000 0.00 0.00 C+0 HETATM 192 C UNK 0 9.982 -5.531 0.000 0.00 0.00 C+0 HETATM 193 C UNK 0 9.982 -3.991 0.000 0.00 0.00 C+0 HETATM 194 C UNK 0 8.649 -3.221 0.000 0.00 0.00 C+0 HETATM 195 O UNK 0 6.621 -7.262 0.000 0.00 0.00 O+0 HETATM 196 O UNK 0 5.533 -8.351 0.000 0.00 0.00 O+0 HETATM 197 O UNK 0 2.558 -7.554 0.000 0.00 0.00 O+0 HETATM 198 O UNK 0 8.649 -7.841 0.000 0.00 0.00 O+0 HETATM 199 O UNK 0 11.316 -6.301 0.000 0.00 0.00 O+0 HETATM 200 O UNK 0 11.316 -3.221 0.000 0.00 0.00 O+0 HETATM 201 O UNK 0 -0.063 -1.632 0.000 0.00 0.00 O+0 HETATM 202 C UNK 0 13.649 11.098 0.000 0.00 0.00 C+0 HETATM 203 C UNK 0 13.649 9.558 0.000 0.00 0.00 C+0 HETATM 204 C UNK 0 14.983 8.788 0.000 0.00 0.00 C+0 HETATM 205 C UNK 0 16.316 9.558 0.000 0.00 0.00 C+0 HETATM 206 C UNK 0 16.316 11.098 0.000 0.00 0.00 C+0 HETATM 207 C UNK 0 14.983 11.868 0.000 0.00 0.00 C+0 HETATM 208 O UNK 0 14.983 13.408 0.000 0.00 0.00 O+0 HETATM 209 O UNK 0 12.315 11.868 0.000 0.00 0.00 O+0 HETATM 210 O UNK 0 12.315 8.788 0.000 0.00 0.00 O+0 HETATM 211 C UNK 0 14.983 7.248 0.000 0.00 0.00 C+0 HETATM 212 C UNK 0 13.649 6.478 0.000 0.00 0.00 C+0 HETATM 213 C UNK 0 13.649 4.938 0.000 0.00 0.00 C+0 HETATM 214 C UNK 0 14.983 4.168 0.000 0.00 0.00 C+0 HETATM 215 C UNK 0 16.316 4.938 0.000 0.00 0.00 C+0 HETATM 216 C UNK 0 16.316 6.478 0.000 0.00 0.00 C+0 HETATM 217 C UNK 0 17.650 8.788 0.000 0.00 0.00 C+0 HETATM 218 O UNK 0 18.984 9.558 0.000 0.00 0.00 O+0 HETATM 219 O UNK 0 17.650 7.248 0.000 0.00 0.00 O+0 HETATM 220 C UNK 0 20.317 8.788 0.000 0.00 0.00 C+0 HETATM 221 C UNK 0 20.317 7.248 0.000 0.00 0.00 C+0 HETATM 222 C UNK 0 18.984 6.478 0.000 0.00 0.00 C+0 HETATM 223 C UNK 0 18.984 4.938 0.000 0.00 0.00 C+0 HETATM 224 C UNK 0 20.317 4.168 0.000 0.00 0.00 C+0 HETATM 225 C UNK 0 21.651 4.938 0.000 0.00 0.00 C+0 HETATM 226 O UNK 0 21.651 6.478 0.000 0.00 0.00 O+0 HETATM 227 C UNK 0 17.395 5.606 0.000 0.00 0.00 C+0 HETATM 228 O UNK 0 18.137 4.578 0.000 0.00 0.00 O+0 HETATM 229 O UNK 0 12.315 7.248 0.000 0.00 0.00 O+0 HETATM 230 O UNK 0 12.315 4.168 0.000 0.00 0.00 O+0 HETATM 231 O UNK 0 21.651 3.398 0.000 0.00 0.00 O+0 HETATM 232 O UNK 0 22.985 4.168 0.000 0.00 0.00 O+0 HETATM 233 O UNK 0 18.984 3.398 0.000 0.00 0.00 O+0 HETATM 234 O UNK 0 18.585 7.965 0.000 0.00 0.00 O+0 HETATM 235 C UNK 0 24.318 4.938 0.000 0.00 0.00 C+0 HETATM 236 C UNK 0 25.652 4.168 0.000 0.00 0.00 C+0 HETATM 237 O UNK 0 24.318 6.478 0.000 0.00 0.00 O+0 HETATM 238 C UNK 0 25.652 2.628 0.000 0.00 0.00 C+0 HETATM 239 C UNK 0 26.985 1.858 0.000 0.00 0.00 C+0 HETATM 240 C UNK 0 28.319 2.628 0.000 0.00 0.00 C+0 HETATM 241 C UNK 0 28.319 4.168 0.000 0.00 0.00 C+0 HETATM 242 C UNK 0 26.985 4.938 0.000 0.00 0.00 C+0 HETATM 243 O UNK 0 29.653 4.938 0.000 0.00 0.00 O+0 HETATM 244 O UNK 0 29.653 1.858 0.000 0.00 0.00 O+0 HETATM 245 O UNK 0 26.985 0.318 0.000 0.00 0.00 O+0 HETATM 246 C UNK 0 19.382 1.911 0.000 0.00 0.00 C+0 HETATM 247 C UNK 0 18.984 0.423 0.000 0.00 0.00 C+0 HETATM 248 O UNK 0 20.922 1.911 0.000 0.00 0.00 O+0 HETATM 249 C UNK 0 22.050 1.911 0.000 0.00 0.00 C+0 HETATM 250 O UNK 0 23.537 1.512 0.000 0.00 0.00 O+0 HETATM 251 C UNK 0 21.962 0.321 0.000 0.00 0.00 C+0 HETATM 252 C UNK 0 17.895 -0.666 0.000 0.00 0.00 C+0 HETATM 253 C UNK 0 18.293 -2.153 0.000 0.00 0.00 C+0 HETATM 254 C UNK 0 19.781 -2.552 0.000 0.00 0.00 C+0 HETATM 255 C UNK 0 20.870 -1.463 0.000 0.00 0.00 C+0 HETATM 256 C UNK 0 20.471 0.024 0.000 0.00 0.00 C+0 HETATM 257 C UNK 0 21.962 -1.219 0.000 0.00 0.00 C+0 HETATM 258 C UNK 0 23.295 -1.989 0.000 0.00 0.00 C+0 HETATM 259 C UNK 0 24.629 -1.219 0.000 0.00 0.00 C+0 HETATM 260 C UNK 0 24.629 0.321 0.000 0.00 0.00 C+0 HETATM 261 C UNK 0 23.295 1.091 0.000 0.00 0.00 C+0 HETATM 262 O UNK 0 21.268 -2.951 0.000 0.00 0.00 O+0 HETATM 263 O UNK 0 20.179 -4.040 0.000 0.00 0.00 O+0 HETATM 264 O UNK 0 17.204 -3.242 0.000 0.00 0.00 O+0 HETATM 265 O UNK 0 23.295 -3.529 0.000 0.00 0.00 O+0 HETATM 266 O UNK 0 25.963 -1.989 0.000 0.00 0.00 O+0 HETATM 267 O UNK 0 25.963 1.091 0.000 0.00 0.00 O+0 HETATM 268 O UNK 0 14.584 2.680 0.000 0.00 0.00 O+0 CONECT 1 2 6 8 CONECT 2 1 3 9 CONECT 3 2 4 10 CONECT 4 3 5 16 CONECT 5 4 6 CONECT 6 5 1 7 CONECT 7 6 CONECT 8 1 CONECT 9 2 CONECT 10 3 11 15 CONECT 11 10 12 28 CONECT 12 11 13 29 CONECT 13 12 14 30 CONECT 14 13 15 CONECT 15 14 10 26 CONECT 16 4 17 18 CONECT 17 16 19 CONECT 18 16 CONECT 19 17 20 CONECT 20 19 21 25 CONECT 21 20 22 34 CONECT 22 21 23 33 CONECT 23 22 24 31 CONECT 24 23 25 32 CONECT 25 24 20 CONECT 26 15 27 34 CONECT 27 26 CONECT 28 11 CONECT 29 12 CONECT 30 13 CONECT 31 23 49 CONECT 32 24 35 CONECT 33 22 46 CONECT 34 21 26 CONECT 35 32 36 37 CONECT 36 35 38 42 CONECT 37 35 CONECT 38 36 39 CONECT 39 38 40 45 CONECT 40 39 41 44 CONECT 41 40 42 43 CONECT 42 41 36 CONECT 43 41 81 CONECT 44 40 CONECT 45 39 CONECT 46 33 47 48 CONECT 47 46 52 56 CONECT 48 46 CONECT 49 31 50 51 CONECT 50 49 CONECT 51 49 57 61 CONECT 52 47 53 CONECT 53 52 54 64 CONECT 54 53 55 63 CONECT 55 54 56 62 CONECT 56 55 47 57 CONECT 57 51 58 56 CONECT 58 57 59 65 CONECT 59 58 60 66 CONECT 60 59 61 67 CONECT 61 60 51 CONECT 62 55 CONECT 63 54 CONECT 64 53 CONECT 65 58 CONECT 66 59 CONECT 67 60 CONECT 68 69 73 75 CONECT 69 68 70 76 CONECT 70 69 71 77 CONECT 71 70 72 83 CONECT 72 71 73 CONECT 73 72 68 74 CONECT 74 73 CONECT 75 68 CONECT 76 69 CONECT 77 70 78 82 CONECT 78 77 79 95 CONECT 79 78 80 96 CONECT 80 79 81 134 CONECT 81 80 82 43 CONECT 82 81 77 93 CONECT 83 71 84 85 CONECT 84 83 86 CONECT 85 83 CONECT 86 84 87 CONECT 87 86 88 92 CONECT 88 87 89 100 CONECT 89 88 90 99 CONECT 90 89 91 97 CONECT 91 90 92 98 CONECT 92 91 87 CONECT 93 82 94 100 CONECT 94 93 CONECT 95 78 CONECT 96 79 CONECT 97 90 115 CONECT 98 91 101 CONECT 99 89 112 CONECT 100 88 93 CONECT 101 98 102 103 CONECT 102 101 104 108 CONECT 103 101 CONECT 104 102 105 CONECT 105 104 106 111 CONECT 106 105 107 110 CONECT 107 106 108 109 CONECT 108 107 102 CONECT 109 107 148 CONECT 110 106 CONECT 111 105 CONECT 112 99 113 114 CONECT 113 112 118 122 CONECT 114 112 CONECT 115 97 116 117 CONECT 116 115 CONECT 117 115 123 127 CONECT 118 113 119 CONECT 119 118 120 130 CONECT 120 119 121 129 CONECT 121 120 122 128 CONECT 122 121 113 123 CONECT 123 117 124 122 CONECT 124 123 125 131 CONECT 125 124 126 132 CONECT 126 125 127 133 CONECT 127 126 117 CONECT 128 121 CONECT 129 120 CONECT 130 119 CONECT 131 124 CONECT 132 125 CONECT 133 126 CONECT 134 80 CONECT 135 136 140 142 CONECT 136 135 137 143 CONECT 137 136 138 144 CONECT 138 137 139 150 CONECT 139 138 140 CONECT 140 139 135 141 CONECT 141 140 CONECT 142 135 CONECT 143 136 CONECT 144 137 145 149 CONECT 145 144 146 162 CONECT 146 145 147 163 CONECT 147 146 148 201 CONECT 148 147 149 109 CONECT 149 148 144 160 CONECT 150 138 151 152 CONECT 151 150 153 CONECT 152 150 CONECT 153 151 154 CONECT 154 153 155 159 CONECT 155 154 156 167 CONECT 156 155 157 166 CONECT 157 156 158 164 CONECT 158 157 159 165 CONECT 159 158 154 CONECT 160 149 161 167 CONECT 161 160 CONECT 162 145 CONECT 163 146 CONECT 164 157 182 CONECT 165 158 168 CONECT 166 156 179 CONECT 167 155 160 CONECT 168 165 169 170 CONECT 169 168 171 175 CONECT 170 168 CONECT 171 169 172 CONECT 172 171 173 178 CONECT 173 172 174 177 CONECT 174 173 175 176 CONECT 175 174 169 CONECT 176 174 215 CONECT 177 173 CONECT 178 172 CONECT 179 166 180 181 CONECT 180 179 185 189 CONECT 181 179 CONECT 182 164 183 184 CONECT 183 182 CONECT 184 182 190 194 CONECT 185 180 186 CONECT 186 185 187 197 CONECT 187 186 188 196 CONECT 188 187 189 195 CONECT 189 188 180 190 CONECT 190 184 191 189 CONECT 191 190 192 198 CONECT 192 191 193 199 CONECT 193 192 194 200 CONECT 194 193 184 CONECT 195 188 CONECT 196 187 CONECT 197 186 CONECT 198 191 CONECT 199 192 CONECT 200 193 CONECT 201 147 CONECT 202 203 207 209 CONECT 203 202 204 210 CONECT 204 203 205 211 CONECT 205 204 206 217 CONECT 206 205 207 CONECT 207 206 202 208 CONECT 208 207 CONECT 209 202 CONECT 210 203 CONECT 211 204 212 216 CONECT 212 211 213 229 CONECT 213 212 214 230 CONECT 214 213 215 268 CONECT 215 214 216 176 CONECT 216 215 211 227 CONECT 217 205 218 219 CONECT 218 217 220 CONECT 219 217 CONECT 220 218 221 CONECT 221 220 222 226 CONECT 222 221 223 234 CONECT 223 222 224 233 CONECT 224 223 225 231 CONECT 225 224 226 232 CONECT 226 225 221 CONECT 227 216 228 234 CONECT 228 227 CONECT 229 212 CONECT 230 213 CONECT 231 224 249 CONECT 232 225 235 CONECT 233 223 246 CONECT 234 222 227 CONECT 235 232 236 237 CONECT 236 235 238 242 CONECT 237 235 CONECT 238 236 239 CONECT 239 238 240 245 CONECT 240 239 241 244 CONECT 241 240 242 243 CONECT 242 241 236 CONECT 243 241 CONECT 244 240 CONECT 245 239 CONECT 246 233 247 248 CONECT 247 246 252 256 CONECT 248 246 CONECT 249 231 250 251 CONECT 250 249 CONECT 251 249 257 261 CONECT 252 247 253 CONECT 253 252 254 264 CONECT 254 253 255 263 CONECT 255 254 256 262 CONECT 256 255 247 257 CONECT 257 251 258 256 CONECT 258 257 259 265 CONECT 259 258 260 266 CONECT 260 259 261 267 CONECT 261 260 251 CONECT 262 255 CONECT 263 254 CONECT 264 253 CONECT 265 258 CONECT 266 259 CONECT 267 260 CONECT 268 214 MASTER 0 0 0 0 0 0 0 0 268 0 598 0 END SMILES for NP0047009 (Lambertianin D)OC1=CC(=CC(O)=C1O)C(=O)OC1OC2COC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(O)C(O)=C(O)C(OC4=CC(=CC(O)=C4O)C(=O)OC4OC5COC(=O)C6=C(C(O)=C(O)C(O)=C6)C6=C(O)C(O)=C(O)C(OC7=CC(=CC(O)=C7O)C(=O)OC7OC8COC(=O)C9=C(C(O)=C(O)C(O)=C9)C9=C(O)C(O)=C(O)C(OC%10=CC(=CC(O)=C%10O)C(=O)OC%10OC%11COC(=O)C%12=C(C(O)=C(O)C(O)=C%12)C%12=C(O)C(O)=C(O)C=C%12C(=O)OC%11C%11OC(=O)C%12=C(C(O)=C(O)C(O)=C%12)C%12=C(O)C(O)=C(O)C=C%12C(=O)OC%10%11)=C9C(=O)OC8C8OC(=O)C9=C(C(O)=C(O)C(O)=C9)C9=C(O)C(O)=C(O)C=C9C(=O)OC78)=C6C(=O)OC5C5OC(=O)C6=C(C(O)=C(O)C(O)=C6)C6=C(O)C(O)=C(O)C=C6C(=O)OC45)=C3C(=O)OC2C2OC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(O)C(O)=C(O)C=C3C(=O)OC12 INCHI for NP0047009 (Lambertianin D)InChI=1S/C164H106O104/c165-43-1-26(2-44(166)87(43)183)141(222)265-161-138-134(258-151(232)36-15-54(176)94(190)107(203)71(36)75-40(155(236)262-138)19-58(180)98(194)111(75)207)127-65(250-161)23-243-146(227)31-10-49(171)101(197)114(210)78(31)81-84(158(239)254-127)130(123(219)120(216)117(81)213)247-62-7-28(4-46(168)89(62)185)143(224)267-163-140-136(260-153(234)38-17-56(178)96(192)109(205)73(38)77-42(157(238)264-140)21-60(182)100(196)113(77)209)129-67(252-163)25-245-148(229)33-12-51(173)103(199)116(212)80(33)83-86(160(241)256-129)132(125(221)122(218)119(83)215)248-63-8-29(5-47(169)90(63)186)144(225)268-164-139-135(259-152(233)37-16-55(177)95(191)108(204)72(37)76-41(156(237)263-139)20-59(181)99(195)112(76)208)128-66(251-164)24-244-147(228)32-11-50(172)102(198)115(211)79(32)82-85(159(240)255-128)131(124(220)121(217)118(82)214)246-61-6-27(3-45(167)88(61)184)142(223)266-162-137-133(257-150(231)35-14-53(175)93(189)106(202)70(35)74-39(154(235)261-137)18-57(179)97(193)110(74)206)126-64(249-162)22-242-145(226)30-9-48(170)91(187)104(200)68(30)69-34(149(230)253-126)13-52(174)92(188)105(69)201/h1-21,64-67,126-129,133-140,161-221H,22-25H2 3D Structure for NP0047009 (Lambertianin D) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C164H106O104 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 3740.5340 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 3738.30057 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 36-[5-({[36-(5-{[(36-{5-[({7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0²,¹⁹.0⁵,¹⁰.0¹¹,¹⁶.0²⁶,³¹.0³²,³⁷]nonatriaconta-5(10),6,8,11,13,15,26(31),27,29,32,34,36-dodecaen-20-yl}oxy)carbonyl]-2,3-dihydroxyphenoxy}-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0²,¹⁹.0⁵,¹⁰.0¹¹,¹⁶.0²⁶,³¹.0³²,³⁷]nonatriaconta-5(10),6,8,11,13,15,26(31),27,29,32,34,36-dodecaen-20-yl)oxy]carbonyl}-2,3-dihydroxyphenoxy)-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0²,¹⁹.0⁵,¹⁰.0¹¹,¹⁶.0²⁶,³¹.0³²,³⁷]nonatriaconta-5(10),6,8,11,13,15,26(31),27,29,32,34,36-dodecaen-20-yl]oxy}carbonyl)-2,3-dihydroxyphenoxy]-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0²,¹⁹.0⁵,¹⁰.0¹¹,¹⁶.0²⁶,³¹.0³²,³⁷]nonatriaconta-5(10),6,8,11,13,15,26(31),27,29,32,34,36-dodecaen-20-yl 3,4,5-trihydroxybenzoate | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 36-[5-({[36-(5-{[(36-{5-[({7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0²,¹⁹.0⁵,¹⁰.0¹¹,¹⁶.0²⁶,³¹.0³²,³⁷]nonatriaconta-5(10),6,8,11,13,15,26(31),27,29,32,34,36-dodecaen-20-yl}oxy)carbonyl]-2,3-dihydroxyphenoxy}-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0²,¹⁹.0⁵,¹⁰.0¹¹,¹⁶.0²⁶,³¹.0³²,³⁷]nonatriaconta-5(10),6,8,11,13,15,26(31),27,29,32,34,36-dodecaen-20-yl)oxy]carbonyl}-2,3-dihydroxyphenoxy)-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0²,¹⁹.0⁵,¹⁰.0¹¹,¹⁶.0²⁶,³¹.0³²,³⁷]nonatriaconta-5(10),6,8,11,13,15,26(31),27,29,32,34,36-dodecaen-20-yl]oxy}carbonyl)-2,3-dihydroxyphenoxy]-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0²,¹⁹.0⁵,¹⁰.0¹¹,¹⁶.0²⁶,³¹.0³²,³⁷]nonatriaconta-5(10),6,8,11,13,15,26(31),27,29,32,34,36-dodecaen-20-yl 3,4,5-trihydroxybenzoate | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | OC1=CC(=CC(O)=C1O)C(=O)OC1OC2COC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(O)C(O)=C(O)C(OC4=CC(=CC(O)=C4O)C(=O)OC4OC5COC(=O)C6=C(C(O)=C(O)C(O)=C6)C6=C(O)C(O)=C(O)C(OC7=CC(=CC(O)=C7O)C(=O)OC7OC8COC(=O)C9=C(C(O)=C(O)C(O)=C9)C9=C(O)C(O)=C(O)C(OC%10=CC(=CC(O)=C%10O)C(=O)OC%10OC%11COC(=O)C%12=C(C(O)=C(O)C(O)=C%12)C%12=C(O)C(O)=C(O)C=C%12C(=O)OC%11C%11OC(=O)C%12=C(C(O)=C(O)C(O)=C%12)C%12=C(O)C(O)=C(O)C=C%12C(=O)OC%10%11)=C9C(=O)OC8C8OC(=O)C9=C(C(O)=C(O)C(O)=C9)C9=C(O)C(O)=C(O)C=C9C(=O)OC78)=C6C(=O)OC5C5OC(=O)C6=C(C(O)=C(O)C(O)=C6)C6=C(O)C(O)=C(O)C=C6C(=O)OC45)=C3C(=O)OC2C2OC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(O)C(O)=C(O)C=C3C(=O)OC12 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C164H106O104/c165-43-1-26(2-44(166)87(43)183)141(222)265-161-138-134(258-151(232)36-15-54(176)94(190)107(203)71(36)75-40(155(236)262-138)19-58(180)98(194)111(75)207)127-65(250-161)23-243-146(227)31-10-49(171)101(197)114(210)78(31)81-84(158(239)254-127)130(123(219)120(216)117(81)213)247-62-7-28(4-46(168)89(62)185)143(224)267-163-140-136(260-153(234)38-17-56(178)96(192)109(205)73(38)77-42(157(238)264-140)21-60(182)100(196)113(77)209)129-67(252-163)25-245-148(229)33-12-51(173)103(199)116(212)80(33)83-86(160(241)256-129)132(125(221)122(218)119(83)215)248-63-8-29(5-47(169)90(63)186)144(225)268-164-139-135(259-152(233)37-16-55(177)95(191)108(204)72(37)76-41(156(237)263-139)20-59(181)99(195)112(76)208)128-66(251-164)24-244-147(228)32-11-50(172)102(198)115(211)79(32)82-85(159(240)255-128)131(124(220)121(217)118(82)214)246-61-6-27(3-45(167)88(61)184)142(223)266-162-137-133(257-150(231)35-14-53(175)93(189)106(202)70(35)74-39(154(235)261-137)18-57(179)97(193)110(74)206)126-64(249-162)22-242-145(226)30-9-48(170)91(187)104(200)68(30)69-34(149(230)253-126)13-52(174)92(188)105(69)201/h1-21,64-67,126-129,133-140,161-221H,22-25H2 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | WZQCGDLPTFKQNG-UHFFFAOYSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Phenylpropanoids and polyketides | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Tannins | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Hydrolyzable tannins | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Hydrolyzable tannins | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aromatic heteropolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | FDB006960 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Lambertianin D | |||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 44460483 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
